GENERAL INFO

Title: 000287605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1186.82571838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2283 3.0305 0.7349 3.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9501 -121.2485 -156.9181 -6.8860 -3.0272 10.0998

JOB |

Energies

Energy Value Units
SCF Done: -1186.82573981 Eh
Zero-point correction 0.359001 Eh
Thermal correction to Energy 0.383803 Eh
Thermal correction to Enthalpy 0.384747 Eh
Thermal correction to Gibbs Free Energy 0.302396 Eh
Sum of electronic and zero-point Energies -1186.466739 Eh
Sum of electronic and thermal Energies -1186.441937 Eh
Sum of electronic and thermal Enthalpies -1186.440993 Eh
Sum of electronic and thermal Free Energies -1186.523343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5222 -2.6573 0.6295 3.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7675 -126.5243 -157.5325 -7.3292 6.9177 -6.3729

Report data Creative Commons License
This HTML file Creative Commons License